diff --git a/nafuma/xrd/refinement.py b/nafuma/xrd/refinement.py index 1b33bc3..71b2da9 100644 --- a/nafuma/xrd/refinement.py +++ b/nafuma/xrd/refinement.py @@ -451,9 +451,9 @@ def write_output(fout, data, options, index=0): fout.write('\t\t{: <40} {: <40} {: <40}'.format( - f'Out(vol_{label}_XXXX, "%11.5f")', - f'Out(mass_{label}_XXXX, "%11.5f")', - f'Out(wp_{label}_XXXX, "%11.5f")', + f'Out(vol_{label}_XXXX, "%11.5f", "%11.5f")', + f'Out(mass_{label}_XXXX, "%11.5f", "%11.5f")', + f'Out(wp_{label}_XXXX, "%11.5f", "%11.5f")', ) ) @@ -463,12 +463,12 @@ def write_output(fout, data, options, index=0): fout.write('\t\t{: <40} {: <40} {: <40} {: <40} {: <40} {: <40}'.format( - f'Out(lpa_{label}, "%11.5f")', - f'Out(lpb_{label}, "%11.5f")', - f'Out(lpc_{label}, "%11.5f")', - f'Out(lpal_{label}, "%11.5f")', - f'Out(lpbe_{label}, "%11.5f")', - f'Out(lpga_{label}, "%11.5f")', + f'Out(lpa_{label}, "%11.5f", "%11.5f")', + f'Out(lpb_{label}, "%11.5f", "%11.5f")', + f'Out(lpc_{label}, "%11.5f", "%11.5f")', + f'Out(lpal_{label}, "%11.5f", "%11.5f")', + f'Out(lpbe_{label}, "%11.5f", "%11.5f")', + f'Out(lpga_{label}, "%11.5f", "%11.5f")', ) ) @@ -477,11 +477,11 @@ def write_output(fout, data, options, index=0): for atom in atoms['atoms']: fout.write('\t\t{: <40} {: <40} {: <40} {: <40} {: <40}'.format( - f'Out(x_{atom}_{label}, "%11.5f")', - f'Out(y_{atom}_{label}, "%11.5f")', - f'Out(z_{atom}_{label}, "%11.5f")', - f'Out(occ_{atom}_{label}, "%11.5f")', - f'Out(beq_{atom}_{label}, "%11.5f")', + f'Out(x_{atom}_{label}, "%11.5f", "%11.5f")', + f'Out(y_{atom}_{label}, "%11.5f", "%11.5f")', + f'Out(z_{atom}_{label}, "%11.5f", "%11.5f")', + f'Out(occ_{atom}_{label}, "%11.5f", "%11.5f")', + f'Out(beq_{atom}_{label}, "%11.5f", "%11.5f")', ) ) @@ -930,12 +930,12 @@ def read_results(path): results = pd.read_csv(path, delim_whitespace=True, index_col=0, header=None) - atoms = int((results.shape[1] - 15) / 5) + atoms = int((results.shape[1] - 24) / 10) headers = [ 'r_wp', 'r_exp', 'r_p', 'r_p_dash', 'r_exp_dash', 'gof', - 'vol', 'mass', 'wp', - 'a', 'b', 'c', 'alpha', 'beta', 'gamma', + 'vol', 'vol_err', 'mass', 'mass_err', 'wp', 'wp_err', + 'a', 'a_err', 'b', 'b_err', 'c', 'c_err', 'alpha', 'alpha_err', 'beta', 'beta_err', 'gamma', 'gamma_err', ] @@ -943,6 +943,7 @@ def read_results(path): for i in range(atoms): for label in labels: headers.append(f'atom_{i+1}_{label}') + headers.append(f'atom_{i+1}_{label}_err') results.columns = headers